摘要
提出一种非等效本征重叠衍射强度合理分配的方法———位置待定的原子强度贡献迭代分配法 (IDM UAIC) ,并用已知结构的模拟粉末衍射数据进行了验证 .IDM UAIC利用可靠的晶体学和结构化学知识 ,交替进行结构解析和强度分离 .结果表明 :如果可以通过等效本征重叠足够精确地确定总体散射能力的 30 % ,结构就可能解出 .对于 5 5个 (不含三角晶系用菱形单胞表示的 5种空间群 )强度均分不合理的空间群 ,IDM UAIC具有明显的优越性 ;而对于强度可均分的空间群 ,IDM
A new approach to extract reliable intensities from systematical non-equivalent overlapping reflections has been proposed and tested by simulated powder diffraction pattern of known structures. By using both crystallographic and structural chemistry knowledge, the IDM-UAIC reconstructs the intensities and solves the structure through an iterative procedure. The results show that IDM-UAIC succeeds when more than 30% of the total scattering power can be located in a reasonable precise from the equivalent systematical overlapping reflections. The IDM-UAIC procedure is superior to the simple equi-partition methods for the nonequivalent systematical overlapping reflections while it is equivalent to simple equi-partition methods for the equivalent systematical overlapping reflections.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2004年第3期829-834,共6页
Acta Physica Sinica
基金
国家自然科学基金 (批准号 :5 0 2 72 0 83 )资助的课题~~
